Try beta.chemspider
- 8 of 8 defined stereocentres
(1S,1'S,2R,2'S,4R,4'R,5R,7'S)-5,7'-Dibromo-4-chloro-4,4',6',6'-tetramethyl-3',8'-dioxaspiro[cyclohexane-1,5'-tricyclo[5.1.0.0~2,4~]octan]-2-ol
C[C@]1([C@]2(O[C@H]2[C@@H]3O[C@@]3([C@]14[C@@H](C[C@]([C@@H](C4)Br)(Cl)C)O)C)Br)C
InChI=1S/C15H21Br2ClO3/c1-11(2)14(5-7(16)12(3,18)6-8(14)19)13(4)9(20-13)10-15(11,17)21-10/h7-10,19H,5-6H2,1-4H3/t7-,8-,9+,10+,12-,13+,14-,15+/m1/s1
AHEAISCIGHPMGI-WCRSPUDYSA-N
CSID:10278730, http://www.chemspider.com/Chemical-Structure.10278730.html (accessed 21:17, Jun 27, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.77 (Adapted Stein & Brown method) Melting Pt (deg C): 166.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16E-009 (Modified Grain method) Subcooled liquid VP: 1.76E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.722 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.881 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.78E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.093E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -11.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1235 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1834 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5192 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1771 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9138 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.35E-005 Pa (1.76E-007 mm Hg) Log Koa (Koawin est ): 15.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.128 Octanol/air (Koa) model: 927 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.822 Mackay model : 0.911 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.7335 E-12 cm3/molecule-sec Half-Life = 0.726 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.35 Log Koc: 1.595 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 5.500E-002 L/mol-sec Ka Half-Life at pH 7: 3.993 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.439 (BCF = 274.7) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 7.78E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.587E+010 hours (6.612E+008 days) Half-Life from Model Lake : 1.731E+011 hours (7.213E+009 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.9e-007 17.4 1000 Water 3.97 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.1 3.89e+004 0 Persistence Time: 8.18e+003 hr
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